This project within the FWF SFB "Functional Oxide Surfaces and Interfaces (FOXSI)" deals with detailed calculations based on DFT and post-DFT techniques, and will perform the following investigations: (1) Surface properties of ABO3 perovskites (A=La,Sr and B=Mn,Fe,Ru) as a function of the O2 chemical potential as well as adsorption of H2, O2, CO, H2O; (2) O2 dissociation on the perovskite surfaces (dissociation mechanism, reaction barriers, oxygen surface-vacancies, diffusion); (3) Surface properties of thin films of ZrO2 on Pt and Ni as a function of the O2 chemical potential; (4) Simulation of defects and adsorption of H2 and CO on ZrO2 surfaces (5) Structural and electronic properties of Pt and Ni layers/stripes on ZrO2 and adsorption of H2 and O2.
